(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

C22H34O5 — CID 72704672

IUPAC(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCO[C@@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C22H34O5/c1-13(2)7-6-9-21(3,25)15-8-10-22(4)16(15)11-14-19(24)18(26-5)12-17(23)20(14)27-22/h7,15-18,23,25H,6,8-12H2,1-5H3/t15-,16+,17+,18-,21?,22-/m1/s1
InChIKeyPKJMKVUVJHKWBS-UDZHKBTQSA-N
MW378.51 g/mol
LogP3.29
Rot. Bonds5

About (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 72704672) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID72704672
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCO[C@@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C22H34O5/c1-13(2)7-6-9-21(3,25)15-8-10-22(4)16(15)11-14-19(24)18(26-5)12-17(23)20(14)27-22/h7,15-18,23,25H,6,8-12H2,1-5H3/t15-,16+,17+,18-,21?,22-/m1/s1
InChIKeyPKJMKVUVJHKWBS-UDZHKBTQSA-N
XLogP3.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 72704672) is (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is CO[C@@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O.
What is the InChIKey of (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is PKJMKVUVJHKWBS-UDZHKBTQSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(2)7-6-9-21(3,25)15-8-10-22(4)16(15)11-14-19(24)18(26-5)12-17(23)20(14)27-22/h7,15-18,23,25H,6,8-12H2,1-5H3/t15-,16+,17+,18-,21?,22-/m1/s1.
What are the key properties of (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one has a molecular weight of 378.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 72704672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).